2-{5-[(1E)-3-Methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}ethanol

ID: ALA3259981

Chembl Id: CHEMBL3259981

PubChem CID: 90675402

Max Phase: Preclinical

Molecular Formula: C15H17NO

Molecular Weight: 227.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1

Standard InChI:  InChI=1S/C15H17NO/c1-11(2)3-4-12-5-6-15-14(9-12)13(7-8-17)10-16-15/h3-6,9-10,16-17H,1,7-8H2,2H3/b4-3+

Standard InChI Key:  BJEPNPZEOVTCFL-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA3259981

   2-{5-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}ethanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 227.31

Molecular Weight (Monoisotopic): 227.1310

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: 1.17

References

1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R..  (2014)  Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae.,  77  (4): [PMID:24697522] [10.1021/np500144t]

Source

Source(1):

• Scientific Literature